U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiBi2(O2F)2 by Materials Project
Abstract
Bi2TiO4F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Both Ti–F bond lengths are 1.99 Å. Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–F bond lengths are 2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. F1- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1217030
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TiBi2(O2F)2; Bi-F-O-Ti
- OSTI Identifier:
- 1748909
- DOI:
- https://doi.org/10.17188/1748909
Citation Formats
The Materials Project. Materials Data on TiBi2(O2F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1748909.
The Materials Project. Materials Data on TiBi2(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748909
The Materials Project. 2020.
"Materials Data on TiBi2(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748909. https://www.osti.gov/servlets/purl/1748909. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748909,
title = {Materials Data on TiBi2(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2TiO4F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Both Ti–F bond lengths are 1.99 Å. Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–F bond lengths are 2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. F1- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.},
doi = {10.17188/1748909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}